[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate

C24H28N5O10P — CID 10031073

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCOP(=O)(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)Oc1ccccc1
InChIInChI=1S/C24H28N5O10P/c1-5-35-40(33,39-17-9-7-6-8-10-17)28-22-19-23(26-12-25-22)29(13-27-19)24-21(37-16(4)32)20(36-15(3)31)18(38-24)11-34-14(2)30/h6-10,12-13,18,20-21,24H,5,11H2,1-4H3,(H,25,26,28,33)/t18-,20-,21-,24-,40?/m1/s1
InChIKeyNSMVIRNCURXUNH-UGOZBVONSA-N
MW577.49 g/mol
LogP2.79
Rot. Bonds11

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 10031073) has the molecular formula C24H28N5O10P and a molecular weight of 577.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID10031073
Molecular FormulaC24H28N5O10P
Molecular Weight577.49 g/mol
Exact Mass577.16
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCOP(=O)(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)Oc1ccccc1
InChIInChI=1S/C24H28N5O10P/c1-5-35-40(33,39-17-9-7-6-8-10-17)28-22-19-23(26-12-25-22)29(13-27-19)24-21(37-16(4)32)20(36-15(3)31)18(38-24)11-34-14(2)30/h6-10,12-13,18,20-21,24H,5,11H2,1-4H3,(H,25,26,28,33)/t18-,20-,21-,24-,40?/m1/s1
InChIKeyNSMVIRNCURXUNH-UGOZBVONSA-N
XLogP2.79
TPSA179.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11251010

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate (CID 10031073) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate is CCOP(=O)(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)Oc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is NSMVIRNCURXUNH-UGOZBVONSA-N. The full InChI is InChI=1S/C24H28N5O10P/c1-5-35-40(33,39-17-9-7-6-8-10-17)28-22-19-23(26-12-25-22)29(13-27-19)24-21(37-16(4)32)20(36-15(3)31)18(38-24)11-34-14(2)30/h6-10,12-13,18,20-21,24H,5,11H2,1-4H3,(H,25,26,28,33)/t18-,20-,21-,24-,40?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 577.49 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-[[ethoxy(phenoxy)phosphoryl]amino]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10031073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).